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Ethylhydrogenmalonat
MONOETHYL MALONATE · 3-ethoxy-3-oxopropanoate · 3-ethoxy-3-oxo-propanoic acid · Monoethyl malonic acid · 3-ethoxy-3-oxapropanoic acid · en maL · BROP-001 · hydrogen maL
Identifikatoren & physikalische Daten
| CAS No. | 1071-46-1 |
|---|---|
| Summenformel | C5H8O4 |
| Durchschnittliche Molmasse | 132,11 g/mol |
| Monoisotopische Masse | 132,04225873 g/mol |
| SMILES | CCOC(=O)CC(=O)O |
| InChIKey | HGINADPHJQTSKN-UHFFFAOYSA-N |
| PubChem CID | 70615 |
| ChEBI | CHEBI:193957 |
| EC No. | 213-992-7 |
| DTXSID | DTXSID10147915 |
| Lokaler Name | Ethylhydrogenmalonat |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 118 |
| Schmelzpunkt | 47 - 50 °C-13°C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 106.5 °C/3 mmHg (lit.) |
| Dichte | 1.119 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.435(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly)Miscible with water, chloroform and other solvents. |
| pKa (Säurekonstante) | pK1:3.55 (25°C) |
| Aggregatzustand | Liquid |
| Farbe | Pale yellow |
| BRN | 1758845 |
| InChI | InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) |
| InChIKey | HGINADPHJQTSKN-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)CC(O)=O |
| CAS Datenbank | 1071-46-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 27-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21101 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29171900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Ethyl Hydrogen Malonate has been shown to impair brain mitochondrial succinate and malate transport. It is also found in the extract of Hericum erinaceus mushroom which shows antitumor effects in tumo r-bearing mice.